4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

C16H15FN4 — CID 43840038

IUPAC4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCc1cccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H15FN4/c1-11-3-2-4-12(9-11)16-19-15(20-21-16)10-18-14-7-5-13(17)6-8-14/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyMMFWQJMBEMIYRC-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.53
Rot. Bonds4

About 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 43840038) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID43840038
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC Name4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCc1cccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H15FN4/c1-11-3-2-4-12(9-11)16-19-15(20-21-16)10-18-14-7-5-13(17)6-8-14/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyMMFWQJMBEMIYRC-UHFFFAOYSA-N
XLogP3.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43839988
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
CID 43840047
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61353986
5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole
CID 51072233
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568482
4-fluoro-N-[2-(3-methylphenyl)ethyl]aniline
CID 22960583
4-fluoro-N-[4-[(3-methylphenyl)methylamino]phenyl]benzenesulfonamide
CID 112982120
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 43840038) is 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is Cc1cccc(-c2n[nH]c(CNc3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is MMFWQJMBEMIYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c1-11-3-2-4-12(9-11)16-19-15(20-21-16)10-18-14-7-5-13(17)6-8-14/h2-9,18H,10H2,1H3,(H,19,20,21).
What are the key properties of 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 282.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 43840038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).